PC-Compounds ::= { { id { id cid 6295 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, element { cl, cl, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 6, 6, 4, 5, 6, 21, 7, 9, 8, 10, 22, 13, 23, 14, 24, 15, 25, 16, 26, 13, 15, 17, 14, 16, 18, 27, 28, 29, 30, 19, 31, 32, 20, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 17254, 10, -4 }, { -11444, 10, -4 }, { 13, 10, -3 }, { -1278, 10, -3 }, { 12167, 10, -4 }, { 1557, 10, -4 }, { -19135, 10, -4 }, { 13903, 10, -4 }, { -18501, 10, -4 }, { 20545, 10, -4 }, { -36928, 10, -4 }, { 33566, 10, -4 }, { -31208, 10, -4 }, { 24798, 10, -4 }, { -30576, 10, -4 }, { 3144, 10, -3 }, { -49842, 10, -4 }, { 45208, 10, -4 }, { -47819, 10, -4 }, { 57666, 10, -4 }, { 33, 10, -3 }, { 1039, 10, -4 }, { -14965, 10, -4 }, { 7296, 10, -4 }, { -13662, 10, -4 }, { 18979, 10, -4 }, { -36036, 10, -4 }, { 26375, 10, -4 }, { -34922, 10, -4 }, { 38209, 10, -4 }, { -56045, 10, -4 }, { -55592, 10, -4 }, { 42656, 10, -4 }, { 4746, 10, -3 }, { -42026, 10, -4 }, { -57497, 10, -4 }, { -42485, 10, -4 }, { 60746, 10, -4 }, { 65971, 10, -4 }, { 55878, 10, -4 } }, y { { -34562, 10, -4 }, { -38027, 10, -4 }, { -13551, 10, -4 }, { -6195, 10, -4 }, { -4007, 10, -4 }, { -26149, 10, -4 }, { -5368, 10, -4 }, { 2698, 10, -4 }, { -143, 10, -4 }, { -2694, 10, -4 }, { 7565, 10, -4 }, { 12955, 10, -4 }, { 1514, 10, -4 }, { 11333, 10, -4 }, { 6737, 10, -4 }, { 5942, 10, -4 }, { 14914, 10, -4 }, { 22195, 10, -4 }, { 29676, 10, -4 }, { 15168, 10, -4 }, { -17597, 10, -4 }, { -23688, 10, -4 }, { -9792, 10, -4 }, { 1459, 10, -4 }, { -686, 10, -4 }, { -8109, 10, -4 }, { 2132, 10, -4 }, { 16701, 10, -4 }, { 11426, 10, -4 }, { 7106, 10, -4 }, { 10257, 10, -4 }, { 14032, 10, -4 }, { 30582, 10, -4 }, { 26687, 10, -4 }, { 34732, 10, -4 }, { 34715, 10, -4 }, { 30907, 10, -4 }, { 7003, 10, -4 }, { 22257, 10, -4 }, { 10949, 10, -4 } }, z { { -3048, 10, -4 }, { -1805, 10, -4 }, { 3963, 10, -4 }, { 2675, 10, -4 }, { 2696, 10, -4 }, { -5264, 10, -4 }, { -9716, 10, -4 }, { -9132, 10, -4 }, { 13865, 10, -4 }, { 13464, 10, -4 }, { 272, 10, -4 }, { 451, 10, -4 }, { -10916, 10, -4 }, { -10274, 10, -4 }, { 12663, 10, -4 }, { 1232, 10, -3 }, { -1011, 10, -4 }, { -769, 10, -4 }, { -4331, 10, -4 }, { -6103, 10, -4 }, { 14213, 10, -4 }, { -15898, 10, -4 }, { -18699, 10, -4 }, { -17635, 10, -4 }, { 23581, 10, -4 }, { 22735, 10, -4 }, { -20634, 10, -4 }, { -19591, 10, -4 }, { 21451, 10, -4 }, { 20743, 10, -4 }, { -8772, 10, -4 }, { 8293, 10, -4 }, { -7367, 10, -4 }, { 8985, 10, -4 }, { 347, 10, -3 }, { -5189, 10, -4 }, { -13818, 10, -4 }, { 515, 10, -4 }, { -6855, 10, -4 }, { -16051, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000189700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 521432, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20298, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18131348609569458929", "105312 117 18410296951598205996", "11640471 11 18339066168481505467", "12173636 292 18196083567502784246", "12293681 160 17846218838832794193", "12363563 72 9223232961650892697", "12500047 106 18198907092647530126", "12633257 1 15574720230606267781", "12788726 201 17686348963338393094", "12892183 10 14924211686619395081", "13134695 92 17831298298577403231", "13590594 115 17330846720693079409", "13740256 8 9727630605141632324", "13965767 371 18187633687726394076", "14123255 52 18410856572619935861", "15163728 17 18410582755554219949", "15188451 53 13695882458514686505", "15342168 16 18408881815772253453", "16752209 62 18052805142547432318", "167882 2 18339082584268997654", "17980427 26 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doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41533, 10, -2 }, { 966, 10, -2 }, { 365, 10, -2 }, { 122, 10, -2 }, { 125, 10, -2 }, { 359, 10, -2 }, { -23, 10, -2 }, { -1144, 10, -2 }, { 109, 10, -2 }, { -29, 10, -2 }, { 77, 10, -2 }, { -2, 10, -2 }, { -12, 10, -2 }, { -12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 852434, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2344, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 6, 9, 2, 8, 4, 5, 3, 7, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "26", "1 -0.29", "10 -0.15", "11 -0.14", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.14", "18 0.14", "2 -0.29", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.29", "30 0.15", "4 -0.14", "5 -0.14", "6 0.58", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 19 hydrophobe", "1 20 hydrophobe", "6 4 7 9 11 13 15 rings", "6 5 8 10 12 14 16 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }